N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide

C21H22FN5O2 — CID 167744528

IUPACN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide
SMILESO=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cccc2cc(F)ccc12
InChIInChI=1S/C21H22FN5O2/c22-16-8-9-17-15(12-16)6-5-7-18(17)20(29)24-21-23-14-27(25-21)13-19(28)26-10-3-1-2-4-11-26/h5-9,12,14H,1-4,10-11,13H2,(H,24,25,29)
InChIKeyVBMDUCUGWAOUGP-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.23
Rot. Bonds4

About N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide (PubChem CID 167744528) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide
PubChem CID167744528
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC NameN-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide
SMILESO=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cccc2cc(F)ccc12
InChIInChI=1S/C21H22FN5O2/c22-16-8-9-17-15(12-16)6-5-7-18(17)20(29)24-21-23-14-27(25-21)13-19(28)26-10-3-1-2-4-11-26/h5-9,12,14H,1-4,10-11,13H2,(H,24,25,29)
InChIKeyVBMDUCUGWAOUGP-UHFFFAOYSA-N
XLogP3.23
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide with MolForge

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Related Compounds

N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
CID 166211858
5-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylbenzamide;hydrochloride
CID 120629308
4-fluoro-N-[1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-yl]benzamide
CID 46270570
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-5-fluoro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166212263
2-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-methylpropanamide
CID 119311396
2-(4-aminophenyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]acetamide;hydrochloride
CID 119762713
2-chloro-N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 4867176
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]piperidine-2-carboxamide
CID 119311390
3-amino-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]cyclopentane-1-carboxamide;hydrochloride
CID 119762717
N-(4-fluorophenyl)-6-hydroxynaphthalene-1-carboxamide
CID 171383627
4-(aminomethyl)-N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]oxane-4-carboxamide
CID 120929531
4-methyl-N-[1-(2-morpholin-4-yl-2-oxoethyl)-1,2,4-triazol-3-yl]benzamide
CID 46270543

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide (CID 167744528) is N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide is O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1cccc2cc(F)ccc12.
What is the InChIKey of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide?
The InChIKey is VBMDUCUGWAOUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c22-16-8-9-17-15(12-16)6-5-7-18(17)20(29)24-21-23-14-27(25-21)13-19(28)26-10-3-1-2-4-11-26/h5-9,12,14H,1-4,10-11,13H2,(H,24,25,29).
What are the key properties of N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide?
N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)-2-oxoethyl]-1,2,4-triazol-3-yl]-6-fluoronaphthalene-1-carboxamide is sourced from PubChem (CID 167744528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).